3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid

C16H20O5 — CID 117471999

IUPAC3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
SMILESCOc1c2c(c(CCC(=O)O)c3c1OC(C)C3)OC(C)C2
InChIInChI=1S/C16H20O5/c1-8-6-11-10(4-5-13(17)18)14-12(7-9(2)20-14)15(19-3)16(11)21-8/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyKGONDOMJUVWICR-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.36
Rot. Bonds4

About 3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid

3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid (PubChem CID 117471999) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
PubChem CID117471999
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
SMILESCOc1c2c(c(CCC(=O)O)c3c1OC(C)C3)OC(C)C2
InChIInChI=1S/C16H20O5/c1-8-6-11-10(4-5-13(17)18)14-12(7-9(2)20-14)15(19-3)16(11)21-8/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyKGONDOMJUVWICR-UHFFFAOYSA-N
XLogP2.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid?
The IUPAC name of 3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid (CID 117471999) is 3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid.
What is the SMILES notation for 3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid?
The canonical SMILES for 3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid is COc1c2c(c(CCC(=O)O)c3c1OC(C)C3)OC(C)C2.
What is the InChIKey of 3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid?
The InChIKey is KGONDOMJUVWICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-8-6-11-10(4-5-13(17)18)14-12(7-9(2)20-14)15(19-3)16(11)21-8/h8-9H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid?
3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid is sourced from PubChem (CID 117471999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).